5-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyrazin-2-ol

• ChemBase编号: 596047
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: N1(C(=O)c2ncc(nc2)O)C[C@@H]2N(C[C@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: Oc1ncc(nc1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1
• InChI: InChI=1S/C18H21N5O2/c24-17-8-20-16(7-21-17)18(25)23-10-13-4-5-15(12-23)22(9-13)11-14-3-1-2-6-19-14/h1-3,6-8,13,15H,4-5,9-12H2,(H,21,24)/t13-,15-/m1/s1
• InChIKey: YMHJFIUNDLBVCB-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyrazin-2-ol
• IUPAC传统名: 5-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyrazin-2-ol
• 别名: 5-{[(1R*,5R*)-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-2-pyrazinol

理论计算性质

JChem

• Acid pKa: 9.695207
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.769558
• LogD (pH = 7.4): 0.424958
• Log P: 0.5181142
• 摩尔折射率: 92.3434 cm^3
• 极化性: 35.499638 Å^3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.78
• LOG S: -1.02
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 3